Electron-conduction properties of Fe-Al alloy nanowires

Abstract

Helical and nonhelical shell structures of Fe-Al alloy nanowires are obtained using molecular dynamics (MD) and density functional theory (DFT) calculations. The electrical transport properties of alloy nanowires are investigated and compared with those of pure metallic aluminum and iron nanowires. The calculations indicate that the conductance of the Fe-Al alloy nanowire is less than that of the pure Al or Fe nanowires. The results show that the conductance of a carbon-coated Fe-Al alloy nanowire (28,7) is significantly larger than that of Fe-Al alloy nanowire. The difference in the electrical behavior of the Fe-Al alloy nanowire and the carbon-coated structure can be attributed to the two interfering pathways between the CNT and the alloy nanowire. The nonlinear feature of the current-voltage (I-V) for all alloy nanowires suggests that it does not follow the Ohmic pattern.